Related papers: Efficient parallel strategy for molecular plasmoni…
This report discusses the implementation of two parallel algorithms on a distributed memory system for studying vortex dynamics in type-II superconductors. These algorithms are the same as that implemented for classical molecular dynamics…
Micro-macro models provide a powerful tool to study the relationship between microscale mechanisms and emergent macroscopic behavior. However, the detailed microscopic modeling may require tracking and evolving a high-dimensional…
As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…
Photons are elementary particles of light in quantum mechanics, whose dynamics can be difficult to gain detailed insights, especially in complex systems. Simulation is a promising tool to resolve this issue, but it must address the curse of…
The complex scaling method, which consists in continuing spatial coordinates into the complex plane, is a well-established method that allows to compute resonant eigenfunctions of the time-independent Schroedinger operator. Whenever it is…
A novel multiscale numerical method is developed to accelerate direct simulation Monte Carlo (DSMC) simulations for polyatomic gases with internal energy. This approach applies the general synthetic iterative scheme to stochastic…
Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…
We demonstrate that a numerical linked cluster expansion method is a powerful tool to calculate quantum dynamics. We calculate the dynamics of the magnetization and spin correlations in the two-dimensional transverse field Ising and XXZ…
The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic…
This paper presents a new resolution strategy for multi-scale streamer discharge simulations based on a second order time adaptive integration and space adaptive multiresolution. A classical fluid model is used to describe plasma…
We present an algorithm to simulate the many-body depletion interaction between anisotropic colloids in an implicit way, integrating out the degrees of freedom of the depletants, which we treat as an ideal gas. Because the depletant…
An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and determination of atomic neighbor lists. By creating an…
We consider three different approaches to analyze the quantum mechanical problems in multi-well potentials: i) the standard matrix diagonalization technique in the basis sets of harmonic oscillator eigenfunctions or plain waves; ii) the…
This paper investigates a computational strategy for studying the interactions between multiple through-the-width delaminations and global or local buckling in composite laminates taking into account possible contact between the delaminated…
Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this…
Group invariants are used in high energy physics to define quantum field theory interactions. In this paper, we are presenting the parallel algebraic computation of special invariants called symplectic and even focusing on one particular…
Many clustering applications in machine learning and data mining rely on solving metric-constrained optimization problems. These problems are characterized by $O(n^3)$ constraints that enforce triangle inequalities on distance variables…
We present a new, high-performance coupled electrodynamics-micromagnetics solver for full physical modeling of signals in microelectronic circuitry. The overall strategy couples a finite-difference time-domain (FDTD) approach for Maxwell's…
We study the electromagnetic behaviour of dense, spherical clusters made of hundreds of plasmonic nanoparticules under illumination by a plane wave. Using high-precision T-matrix numerical calculations, we compute the multipolar response of…
The scattering of electromagnetic waves by an obstacle is analyzed through a set of partial differential equations combining the Maxwell's model with the mechanics of fluids. Solitary type EM waves, having compact support, may easily be…